2,2,4-trimethyl-1,2-dihydroquinoline

• ChemBase ID: 114612
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: N1c2c(C(=CC1(C)C)C)cccc2
• Canonical SMILES: CC1=CC(C)(C)Nc2c1cccc2
• InChI: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
• InChIKey: ZNRLMGFXSPUZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinoline
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinoline
• Synonyms: 2,2,4-Trimethyl-1,2-dihydro-quinoline; 2,2,4-Trimethyl-1,2-dihydroquinoline

Database IDs

• CAS Number: 147-47-7
• MDL Number: MFCD00044248
• PubChem SID: 162099471
• PubChem CID: 8981

CALCULATED PROPERTIES

• Acid pKa: 19.156578
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7879214
• LogD (pH = 7.4): 2.8035107
• Log P: 2.8037133
• Molar Refractivity: 58.464 cm^3
• Polarizability: 21.67786 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.928

Product Information

• Purity: 95+%; 97%